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quantum-espresso/tests/lsda-tot_magnetization.ref

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Program PWSCF v.3.2cvs starts ...
Today is 4Sep2007 at 22: 3:54
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
bravais-lattice index = 2
lattice parameter (a_0) = 6.4800 a.u.
unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00 (up: 6.00, down: 4.00)
number of Kohn-Sham states= 10
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file NiUS.RRKJ3.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.000
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
cart. coord. in units 2pi/a_0
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
k( 11) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 12) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 13) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 14) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 15) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 16) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 17) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
k( 18) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 20) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 144, 10)
NL pseudopotentials 0.04 Mb ( 144, 18)
Each V/rho on FFT grid 0.48 Mb ( 15625, 2)
Each G-vector array 0.04 Mb ( 5601)
G-vector shells 0.00 Mb ( 104)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 144, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 10)
Arrays for rho mixing 1.91 Mb ( 15625, 8)
Check: negative/imaginary core charge= -0.000015 0.000000
Initial potential from superposition of free atoms
starting charge 9.99966, renormalised to 10.00000
Starting wfc are 6 atomic + 4 random wfc
total cpu time spent up to now is 2.92 secs
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.4
total cpu time spent up to now is 3.59 secs
total energy = -85.36096203 Ry
Harris-Foulkes estimate = -85.65775036 Ry
estimated scf accuracy < 0.56269627 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.63E-03, avg # of iterations = 2.0
total cpu time spent up to now is 4.08 secs
total energy = -85.50362606 Ry
Harris-Foulkes estimate = -85.68886671 Ry
estimated scf accuracy < 0.34571713 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.46E-03, avg # of iterations = 1.0
total cpu time spent up to now is 4.52 secs
total energy = -85.57763576 Ry
Harris-Foulkes estimate = -85.57534249 Ry
estimated scf accuracy < 0.00435649 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.36E-05, avg # of iterations = 2.0
total cpu time spent up to now is 5.00 secs
total energy = -85.57808368 Ry
Harris-Foulkes estimate = -85.57822699 Ry
estimated scf accuracy < 0.00031892 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-06, avg # of iterations = 1.4
total cpu time spent up to now is 5.45 secs
total energy = -85.57814922 Ry
Harris-Foulkes estimate = -85.57814686 Ry
estimated scf accuracy < 0.00000222 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.22E-08, avg # of iterations = 2.6
total cpu time spent up to now is 5.96 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.0167 11.1481 11.4083 11.4083 12.3589 12.3589 36.7680 40.7679
42.9798 42.9798
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
8.7014 10.9123 11.3767 11.6634 12.3144 13.3896 28.3060 34.1286
41.4433 43.2812
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
9.3338 11.0224 11.4989 12.0072 13.1798 15.8524 21.2957 35.2284
37.7277 38.9300
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.5591 10.7423 11.5735 11.7226 12.2780 12.6681 32.6773 37.9601
38.3907 41.8248
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
9.2820 10.1244 11.7370 12.3062 13.0618 13.7472 29.4136 32.8974
33.8298 37.8183
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
9.9133 10.2367 11.3080 12.4471 13.1950 19.7157 23.2541 27.1404
29.6279 41.8520
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
9.8078 10.6891 11.0125 12.0477 12.8590 15.5033 25.1284 31.0941
34.4152 42.4200
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
9.2994 9.6873 12.6182 12.8735 13.2745 17.3590 26.0075 27.5864
31.4714 37.0212
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
8.8767 11.3379 11.3379 12.5461 12.9436 12.9436 23.9740 38.5918
41.1692 41.1692
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
10.0082 10.5813 11.2532 12.0227 12.9080 18.3031 22.0905 28.4560
35.9344 38.3826
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.7870 12.8646 13.1574 13.1574 14.1692 14.1692 37.6532 41.4991
43.8298 43.8298
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.6215 12.4877 13.0791 13.4200 14.1201 15.1589 29.3155 35.0367
42.2020 44.1831
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.7275 12.6811 13.2372 13.5203 15.0535 17.0352 22.5062 36.0965
38.6012 39.7587
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.3577 12.4090 13.3178 13.4852 14.0384 14.5008 33.6268 38.8505
39.2201 42.6862
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.4105 11.7316 13.3284 14.1043 14.9241 15.2874 30.3673 33.8485
34.6841 38.7838
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.4108 11.7878 12.9055 14.2368 15.0708 20.8231 24.2887 28.1676
30.5412 42.7301
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.1075 12.2166 12.6429 13.8039 14.6945 16.9325 26.1722 32.0289
35.3272 43.2425
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.7292 11.2642 14.3127 14.7130 15.1571 18.3992 27.1089 28.4883
32.2782 38.0437
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
10.0792 13.0695 13.0695 13.6443 14.7977 14.7977 25.0805 39.2907
42.0415 42.0415
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.5006 12.0985 12.8330 13.7915 14.7631 19.4795 23.2102 29.4364
36.8134 39.2537
the spin up/dw Fermi energies are 19.9664 14.2956 ev
! total energy = -85.57815015 Ry
Harris-Foulkes estimate = -85.57815073 Ry
estimated scf accuracy < 0.00000070 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.88813128 Ry
hartree contribution = 13.78328739 Ry
xc contribution = -29.49554013 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00001566 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 6 iterations
Writing output data file pwscf.save
PWSCF : 6.10s CPU time, 7.10s wall time
init_run : 2.58s CPU
electrons : 3.04s CPU
electrons : 3.04s CPU
c_bands : 1.51s CPU ( 6 calls, 0.251 s avg)
sum_band : 0.82s CPU ( 6 calls, 0.137 s avg)
v_of_rho : 0.21s CPU ( 7 calls, 0.031 s avg)
v_h : 0.01s CPU ( 7 calls, 0.002 s avg)
v_xc : 0.20s CPU ( 7 calls, 0.028 s avg)
newd : 0.46s CPU ( 7 calls, 0.065 s avg)
mix_rho : 0.00s CPU ( 6 calls, 0.001 s avg)
c_bands : 1.51s CPU ( 6 calls, 0.251 s avg)
init_us_2 : 0.05s CPU ( 260 calls, 0.000 s avg)
cegterg : 1.40s CPU ( 120 calls, 0.012 s avg)
sum_band : 0.82s CPU ( 6 calls, 0.137 s avg)
becsum : 0.01s CPU ( 120 calls, 0.000 s avg)
addusdens : 0.49s CPU ( 6 calls, 0.082 s avg)
wfcrot : 0.07s CPU ( 20 calls, 0.004 s avg)
cegterg : 1.40s CPU ( 120 calls, 0.012 s avg)
h_psi : 0.87s CPU ( 410 calls, 0.002 s avg)
g_psi : 0.01s CPU ( 270 calls, 0.000 s avg)
overlap : 0.06s CPU ( 270 calls, 0.000 s avg)
diaghg : 0.34s CPU ( 390 calls, 0.001 s avg)
update : 0.05s CPU ( 270 calls, 0.000 s avg)
last : 0.03s CPU ( 120 calls, 0.000 s avg)
h_psi : 0.87s CPU ( 410 calls, 0.002 s avg)
init : 0.00s CPU ( 410 calls, 0.000 s avg)
firstfft : 0.35s CPU ( 3121 calls, 0.000 s avg)
secondfft : 0.36s CPU ( 3121 calls, 0.000 s avg)
add_vuspsi : 0.06s CPU ( 410 calls, 0.000 s avg)
s_psi : 0.06s CPU ( 410 calls, 0.000 s avg)
General routines
ccalbec : 0.06s CPU ( 530 calls, 0.000 s avg)
cft3 : 0.15s CPU ( 87 calls, 0.002 s avg)
cft3s : 0.78s CPU ( 7468 calls, 0.000 s avg)
interpolate : 0.05s CPU ( 26 calls, 0.002 s avg)
davcio : 0.00s CPU ( 380 calls, 0.000 s avg)
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